7-(1-benzothiophen-7-yl)-8-fluoro-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile

C33H30F2N6O2S — CID 171412875

About 7-(1-benzothiophen-7-yl)-8-fluoro-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile

7-(1-benzothiophen-7-yl)-8-fluoro-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile (PubChem CID 171412875) has the molecular formula C33H30F2N6O2S and a molecular weight of 612.71 g/mol. Its IUPAC name is 7-(1-benzothiophen-7-yl)-8-fluoro-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 7-(1-benzothiophen-7-yl)-8-fluoro-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile
• PubChem CID: 171412875
• Molecular Formula: C33H30F2N6O2S
• Molecular Weight: 612.71 g/mol
• Exact Mass: 612.21
• IUPAC Name: 7-(1-benzothiophen-7-yl)-8-fluoro-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile
• SMILES: [C-]#[N+]C[C@H]1CN(c2c(C#N)c(OC[C@@H]3CCCN3C)nc3c(F)c(-c4cccc5ccsc45)ccc23)CCN1C(=O)C(=C)F
• InChI: InChI=1S/C33H30F2N6O2S/c1-20(34)33(42)41-14-13-40(18-23(41)17-37-2)30-26-10-9-24(25-8-4-6-21-11-15-44-31(21)25)28(35)29(26)38-32(27(30)16-36)43-19-22-7-5-12-39(22)3/h4,6,8-11,15,22-23H,1,5,7,12-14,17-19H2,3H3/t22-,23-/m0/s1
• InChIKey: KSKBVBMLOKKTAL-GOTSBHOMSA-N
• XLogP: 6.02
• TPSA: 77.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.71
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(1-benzothiophen-7-yl)-8-fluoro-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile?

The IUPAC name of 7-(1-benzothiophen-7-yl)-8-fluoro-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile (CID 171412875) is 7-(1-benzothiophen-7-yl)-8-fluoro-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile.

What is the SMILES notation for 7-(1-benzothiophen-7-yl)-8-fluoro-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile?

The canonical SMILES for 7-(1-benzothiophen-7-yl)-8-fluoro-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile is [C-]#[N+]C[C@H]1CN(c2c(C#N)c(OC[C@@H]3CCCN3C)nc3c(F)c(-c4cccc5ccsc45)ccc23)CCN1C(=O)C(=C)F.

What is the InChIKey of 7-(1-benzothiophen-7-yl)-8-fluoro-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile?

The InChIKey is KSKBVBMLOKKTAL-GOTSBHOMSA-N. The full InChI is InChI=1S/C33H30F2N6O2S/c1-20(34)33(42)41-14-13-40(18-23(41)17-37-2)30-26-10-9-24(25-8-4-6-21-11-15-44-31(21)25)28(35)29(26)38-32(27(30)16-36)43-19-22-7-5-12-39(22)3/h4,6,8-11,15,22-23H,1,5,7,12-14,17-19H2,3H3/t22-,23-/m0/s1.

What are the key properties of 7-(1-benzothiophen-7-yl)-8-fluoro-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile?

7-(1-benzothiophen-7-yl)-8-fluoro-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile has a molecular weight of 612.71 g/mol, XLogP of 6.02, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1-benzothiophen-7-yl)-8-fluoro-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile is sourced from PubChem (CID 171412875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).